
 CHEMBL3605296

 45 49  0  0  0  0  0  0  0  0999 V2000
   -0.5260    1.0490    1.1711 C   0  0  0  0  0
   -1.9252    0.4172    0.9473 C   0  0  0  0  0
   -2.0541   -0.2844   -0.3630 N   0  0  0  0  0
   -1.0925   -1.3802   -0.6145 C   0  0  0  0  0
    0.2198   -0.9541   -0.1078 C   0  0  0  0  0
    0.5126    0.1080    0.7030 C   0  0  0  0  0
    1.8566    0.1641    0.9375 N   0  0  0  0  0
    2.3310   -0.8560    0.2323 C   0  0  0  0  0
    1.3687   -1.6026   -0.4160 O   0  0  0  0  0
    3.7385   -1.3098    0.0566 C   0  0  0  0  0
    4.2199   -0.8600   -1.2155 O   0  0  0  0  0
    4.7116    0.4128   -1.3013 C   0  0  0  0  0
    4.5746    1.0150   -2.5555 C   0  0  0  0  0
    5.0658    2.3016   -2.7845 C   0  0  0  0  0
    5.7123    2.9889   -1.7611 C   0  0  0  0  0
    5.8661    2.3882   -0.5129 C   0  0  0  0  0
    5.3707    1.1004   -0.2830 C   0  0  0  0  0
   -3.2610   -0.3962   -1.0572 C   0  0  0  0  0
   -3.5077   -1.3982   -1.7285 O   0  0  0  0  0
   -4.2408    0.6507   -0.9609 C   0  0  0  0  0
   -4.2200    2.0286   -0.9553 C   0  0  0  0  0
   -3.1069    2.8578   -1.0703 C   0  0  0  0  0
   -3.4964    4.2022   -1.0033 C   0  0  0  0  0
   -4.8538    4.5752   -0.8558 C   0  0  0  0  0
   -5.9387    3.7507   -0.7684 N   0  0  0  0  0
   -5.5884    2.4419   -0.8338 C   0  0  0  0  0
   -6.4106    1.3939   -0.8163 N   0  0  0  0  0
   -5.5837    0.3460   -0.9750 N   0  0  0  0  0
   -0.3889    1.2980    2.2279 H   0  0  0  0  0
   -0.4451    1.9759    0.5924 H   0  0  0  0  0
   -2.1097   -0.3469    1.7145 H   0  0  0  0  0
   -2.7012    1.1711    1.0884 H   0  0  0  0  0
   -1.0503   -1.6018   -1.6856 H   0  0  0  0  0
   -1.4454   -2.2689   -0.0794 H   0  0  0  0  0
    3.7576   -2.4054    0.0289 H   0  0  0  0  0
    4.3715   -1.0181    0.8978 H   0  0  0  0  0
    4.0748    0.4796   -3.3588 H   0  0  0  0  0
    4.9462    2.7628   -3.7613 H   0  0  0  0  0
    6.1015    3.9883   -1.9356 H   0  0  0  0  0
    6.3836    2.9174    0.2830 H   0  0  0  0  0
    5.5393    0.6633    0.6943 H   0  0  0  0  0
   -2.0829    2.5417   -1.2042 H   0  0  0  0  0
   -2.7438    4.9852   -1.0708 H   0  0  0  0  0
   -5.1102    5.6334   -0.8079 H   0  0  0  0  0
   -5.9888   -0.5808   -1.0690 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
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 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3605296

>  <PubChem CID>
66613450

>  <Formula>
C20H17N5O3

>  <Molecular Weight>
375.388000

>  <IUPAC Name>
[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CC2=C1N=C(O2)COC3=CC=CC=C3)C(=O)C4=C5C=CC=NC5=NN4

>  <Isomeric SMILES>
C1CN(CC2=C1N=C(O2)COC3=CC=CC=C3)C(=O)C4=C5C=CC=NC5=NN4

>  <InChI Std. ID>
InChI=1S/C20H17N5O3/c26-20(18-14-7-4-9-21-19(14)24-23-18)25-10-8-15-16(11-25)28-17(22-15)12-27-13-5-2-1-3-6-13/h1-7,9H,8,10-12H2,(H,21,23,24)

>  <InChI Key>
CACDSTLXMIALPW-UHFFFAOYSA-N

